2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C21H17Cl3FNO3 — CID 170054640

IUPAC2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2cc(Cl)c(CCc3c(F)cccc3Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H17Cl3FNO3/c22-16-5-2-6-19(25)15(16)8-7-14-17(23)9-11(10-18(14)24)26-20(27)12-3-1-4-13(12)21(28)29/h2,5-6,9-10H,1,3-4,7-8H2,(H,26,27)(H,28,29)
InChIKeyDFEATOXCWCIKDH-UHFFFAOYSA-N
MW456.73 g/mol
LogP6.07
Rot. Bonds6

About 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 170054640) has the molecular formula C21H17Cl3FNO3 and a molecular weight of 456.73 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID170054640
Molecular FormulaC21H17Cl3FNO3
Molecular Weight456.73 g/mol
Exact Mass455.03
IUPAC Name2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2cc(Cl)c(CCc3c(F)cccc3Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H17Cl3FNO3/c22-16-5-2-6-19(25)15(16)8-7-14-17(23)9-11(10-18(14)24)26-20(27)12-3-1-4-13(12)21(28)29/h2,5-6,9-10H,1,3-4,7-8H2,(H,26,27)(H,28,29)
InChIKeyDFEATOXCWCIKDH-UHFFFAOYSA-N
XLogP6.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.73
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270474
4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
CID 21084857
2-[[3-(4-chlorophenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084805
2-[(4-chlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 18979882
2-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 9165979
2-(phenylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812906
N-(4-amino-3,5-dichlorophenyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 24535666
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2657966
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117063
2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 131969764
3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide
CID 109056705

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 170054640) is 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2cc(Cl)c(CCc3c(F)cccc3Cl)c(Cl)c2)CCC1.
What is the InChIKey of 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is DFEATOXCWCIKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3FNO3/c22-16-5-2-6-19(25)15(16)8-7-14-17(23)9-11(10-18(14)24)26-20(27)12-3-1-4-13(12)21(28)29/h2,5-6,9-10H,1,3-4,7-8H2,(H,26,27)(H,28,29).
What are the key properties of 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 456.73 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 170054640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).